Terbufos_CONF223_octanol

Title:	Terbufos_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391474
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF223_octanol
S	2.111849	0.069194	-0.942584
S	0.073398	-1.670523	0.605408
S	-1.598119	-0.063101	-1.900155
P	-1.300224	-0.225853	-0.000234
O	-2.484886	-0.780154	0.918256
O	-0.896526	1.137505	0.737694
C	3.523342	0.054329	0.245415
C	4.098994	1.463809	0.134678
C	3.059236	-0.208572	1.669935
C	4.564029	-0.971054	-0.183244
C	1.310859	-1.524052	-0.728511
C	-3.746366	-0.095751	1.057269
C	-0.583245	2.369701	0.066300
C	-4.790015	-0.681031	0.138443
C	-1.797490	3.259314	-0.028190
H	3.377444	2.220593	0.447195
H	4.974296	1.552636	0.781406
H	4.418101	1.696573	-0.883138
H	3.903579	-0.088404	2.353904
H	2.681330	-1.222725	1.800455
H	2.276086	0.485122	1.976164
H	5.414913	-0.945437	0.502465
H	4.172962	-1.989706	-0.166928
H	4.936830	-0.768768	-1.187644
H	0.822841	-1.763968	-1.672788
H	2.035315	-2.315324	-0.532548
H	-4.030269	-0.225596	2.101521
H	-3.629723	0.976632	0.883512
H	0.201590	2.834532	0.662940
H	-0.170492	2.167120	-0.922136
H	-4.556234	-0.494364	-0.909002
H	-4.894782	-1.756193	0.287135
H	-5.754037	-0.219492	0.356390
H	-2.573512	2.810877	-0.649636
H	-2.217427	3.478239	0.954151
H	-1.512748	4.207380	-0.487061

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.844959
S1	C11	1.796064
S2	P4	2.083437
S2	C11	1.825405
S3	P4	1.930008
P4	O5	1.598217
P4	O6	1.601953
O5	C12	1.441896
O6	C13	1.437784
C7	C9	1.521108
C7	C8	1.526523
C7	C10	1.522560
C8	H16	1.091340
C8	H18	1.091768
C8	H17	1.091925
C9	H19	1.093238
C9	H21	1.090097
C9	H20	1.090117
C10	H23	1.091261
C10	H22	1.093095
C10	H24	1.090284
C11	H26	1.090573
C11	H25	1.089670
C12	H27	1.089919
C12	C14	1.508641
C12	H28	1.092613
C13	H29	1.089960
C13	H30	1.090142
C13	C15	1.508221
C14	H33	1.090806
C14	H31	1.089330
C14	H32	1.090440
C15	H36	1.091086
C15	H34	1.090642
C15	H35	1.090536

Solvation input


CPCM Dielectric	-0.01733654Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19762622	Eh
Nuclear Repulsion	1724.26156522	Eh
Electronic Energy	-3766.45919145	Eh
One Electron Energy	-6244.14115795	Eh
Two Electron Energy	2477.68196650	Eh
Potential Energy	-4079.16150761	Eh
Kinetic Energy	2036.96388139	Eh
Virial Ratio	2.00256939
Dispersion correction	-0.018203568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.22109	-9.56821	0.65288
y	10.22904	-9.48329	0.74575
z	6.14941	-4.99997	1.14943
μ [Debye]			3.85784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19762622	Eh
Final Single Point Energy	-2042.21582979
CPCM Dielectric	-0.01733654	Eh
Nuclear Repulsion	1724.26156522	Eh
Dispersion correction	-0.018203568	Eh

Report data

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